Dataset for "Automated discovery of algorithms for molecular electronic structure calculations using physics-informed program synthesis"

We obtain novel algorithms that can reproduce HF or DFT energies to within 0.1 kcal/mol/atom while requiring only a single matrix-diagonalization operation, rather than an iterative self-consistent field convergence. The approach demonstrated here could be similarly applied to more complex wavefunction ansatze, opening an interesting optimization-based pathway to identifying accurate yet efficient algorithms for molecular quantum chemistry.<br><br>Supporting data for "Automated discovery of algorithms for molecular electronic structure calculations using physics-informed program synthesis”, including calculation data for diatomic molecules and alkane molecules.

Both raw (unprocessed) and final (compiled) datasets are included.